MMsINC Database Search


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MMsINC code: MMs01024486

Type: Neutral
Formula: C₂₃H₂₇N₅

SMILES:

n1cnc(Nc2ccc(cc2)C)cc1N1CCN(CC1)c1cc(ccc1C)C

InChI:

InChI=1/C23H27N5/c1-17-5-8-20(9-6-17)26-22-15-23(25-16-24-22)28-12-10-27(11-13-28)21-14-18(2)4-7-19(21)3/h4-9,14-16H,10-13H2,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.429 kcal/mol

Physical Properties
Molecular Weight: 373.504 g/mol	logS: -5.43689	SlogP: 4.47206	Reactive groups: 0

Topological Properties
Globularity: 0.0356212	Sterimol/B1: 3.24318	Sterimol/B2: 4.17327	Sterimol/B3: 4.408
Sterimol/B4: 5.0291	Sterimol/L: 21.4256

Surface and Volume Properties
Accessible surface: 677.587	Positive charged surface: 478.02	Negative charged surface: 199.567	Volume: 385.625
Hydrophobic surface: 588.522	Hydrophilic surface: 89.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.